ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-4-pyrazolyl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-(2-chlorobenzyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H29ClN3O2+ MolecularWeight: 390.92686

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C=N1)C[NH+]2CCC(CC2)(CC3=CC=CC=C3Cl)C(=O)OCC

Isomeric SMILES

CCN1C=C(C=N1)C[NH+]2CCC(CC2)(CC3=CC=CC=C3Cl)C(=O)OCC

InChI

InChI=1S/C21H28ClN3O2/c1-3-25-16-17(14-23-25)15-24-11-9-21(10-12-24,20(26)27-4-2)13-18-7-5-6-8-19(18)22/h5-8,14,16H,3-4,9-13,15H2,1-2H3/p+1